USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 177:sc= -1.24 USER MOD Set 1.2: A 18 CYS SG : rot -119:sc= -1.16 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.66 K(o=-8.8,f=-9.8) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.79! X(o=-8.8!,f=-9.1) USER MOD Single : A 11 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.202) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.106 K(o=-0.11,f=-0.67) USER MOD Single : A 16 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0207) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 180:sc= -0.238 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.833 X(o=-0.83,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.534 -7.605 4.109 1.00 0.00 N ATOM 103 CA LYS A 11 -6.168 -6.302 3.953 1.00 0.00 C ATOM 104 C LYS A 11 -6.639 -6.094 2.517 1.00 0.00 C ATOM 105 O LYS A 11 -6.111 -6.682 1.574 1.00 0.00 O ATOM 106 CB LYS A 11 -5.196 -5.188 4.348 1.00 0.00 C ATOM 107 CG LYS A 11 -4.871 -5.163 5.832 1.00 0.00 C ATOM 108 CD LYS A 11 -3.665 -6.029 6.153 1.00 0.00 C ATOM 109 CE LYS A 11 -3.042 -5.645 7.486 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.639 -6.407 8.617 1.00 0.00 N ATOM 0 HA LYS A 11 -7.037 -6.268 4.610 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.271 -5.307 3.784 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.622 -4.227 4.062 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.677 -4.137 6.146 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.733 -5.513 6.400 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.965 -7.077 6.179 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.923 -5.929 5.361 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.968 -5.828 7.451 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.178 -4.577 7.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.355 -5.971 9.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.676 -6.392 8.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.304 -7.391 8.588 1.00 0.00 H new ATOM 124 N PRO A 12 -7.656 -5.236 2.345 1.00 0.00 N ATOM 125 CA PRO A 12 -8.219 -4.930 1.026 1.00 0.00 C ATOM 126 C PRO A 12 -7.260 -4.119 0.161 1.00 0.00 C ATOM 127 O PRO A 12 -7.294 -4.204 -1.067 1.00 0.00 O ATOM 128 CB PRO A 12 -9.467 -4.107 1.356 1.00 0.00 C ATOM 129 CG PRO A 12 -9.180 -3.499 2.685 1.00 0.00 C ATOM 130 CD PRO A 12 -8.335 -4.499 3.424 1.00 0.00 C ATOM 0 HA PRO A 12 -8.426 -5.833 0.451 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.647 -3.342 0.601 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.357 -4.735 1.392 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.655 -2.550 2.575 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.103 -3.292 3.227 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.622 -4.010 4.087 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.943 -5.160 4.042 1.00 0.00 H new ATOM 138 N TYR A 13 -6.405 -3.335 0.809 1.00 0.00 N ATOM 139 CA TYR A 13 -5.438 -2.508 0.098 1.00 0.00 C ATOM 140 C TYR A 13 -4.037 -3.105 0.191 1.00 0.00 C ATOM 141 O TYR A 13 -3.581 -3.479 1.271 1.00 0.00 O ATOM 142 CB TYR A 13 -5.438 -1.086 0.663 1.00 0.00 C ATOM 143 CG TYR A 13 -6.822 -0.509 0.852 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.484 0.119 -0.196 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.470 -0.594 2.079 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.749 0.648 -0.027 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.735 -0.069 2.256 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.370 0.552 1.200 1.00 0.00 C ATOM 149 OH TYR A 13 -10.631 1.076 1.372 1.00 0.00 O ATOM 0 H TYR A 13 -6.362 -3.255 1.825 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.729 -2.474 -0.952 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.919 -1.085 1.622 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.872 -0.438 -0.006 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.001 0.195 -1.159 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.976 -1.079 2.908 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.249 1.134 -0.852 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.225 -0.144 3.216 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.926 0.924 2.294 1.00 0.00 H new ATOM 159 N ASN A 14 -3.360 -3.189 -0.949 1.00 0.00 N ATOM 160 CA ASN A 14 -2.010 -3.740 -0.997 1.00 0.00 C ATOM 161 C ASN A 14 -1.162 -3.013 -2.036 1.00 0.00 C ATOM 162 O ASN A 14 -1.531 -2.931 -3.208 1.00 0.00 O ATOM 163 CB ASN A 14 -2.059 -5.236 -1.318 1.00 0.00 C ATOM 164 CG ASN A 14 -2.863 -5.532 -2.570 1.00 0.00 C ATOM 165 OD1 ASN A 14 -4.088 -5.409 -2.578 1.00 0.00 O ATOM 166 ND2 ASN A 14 -2.175 -5.926 -3.635 1.00 0.00 N ATOM 0 H ASN A 14 -3.723 -2.883 -1.852 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.552 -3.600 -0.018 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.043 -5.611 -1.444 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.494 -5.772 -0.475 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.661 -6.141 -4.506 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.160 -6.014 -3.583 1.00 0.00 H new ATOM 173 N CYS A 15 -0.024 -2.486 -1.598 1.00 0.00 N ATOM 174 CA CYS A 15 0.878 -1.765 -2.489 1.00 0.00 C ATOM 175 C CYS A 15 1.544 -2.719 -3.477 1.00 0.00 C ATOM 176 O CYS A 15 1.964 -3.817 -3.111 1.00 0.00 O ATOM 177 CB CYS A 15 1.945 -1.026 -1.679 1.00 0.00 C ATOM 178 SG CYS A 15 3.002 0.075 -2.673 1.00 0.00 S ATOM 0 H CYS A 15 0.296 -2.544 -0.631 1.00 0.00 H new ATOM 0 HA CYS A 15 0.290 -1.039 -3.051 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.455 -0.438 -0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.575 -1.758 -1.174 1.00 0.00 H new ATOM 0 HG CYS A 15 3.836 0.696 -1.893 1.00 0.00 H new ATOM 183 N LYS A 16 1.637 -2.292 -4.732 1.00 0.00 N ATOM 184 CA LYS A 16 2.252 -3.105 -5.774 1.00 0.00 C ATOM 185 C LYS A 16 3.716 -2.723 -5.968 1.00 0.00 C ATOM 186 O LYS A 16 4.525 -3.537 -6.412 1.00 0.00 O ATOM 187 CB LYS A 16 1.492 -2.942 -7.092 1.00 0.00 C ATOM 188 CG LYS A 16 1.512 -1.523 -7.634 1.00 0.00 C ATOM 189 CD LYS A 16 1.433 -1.504 -9.151 1.00 0.00 C ATOM 190 CE LYS A 16 -0.008 -1.454 -9.634 1.00 0.00 C ATOM 191 NZ LYS A 16 -0.613 -2.812 -9.715 1.00 0.00 N ATOM 0 H LYS A 16 1.294 -1.386 -5.052 1.00 0.00 H new ATOM 0 HA LYS A 16 2.205 -4.148 -5.462 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.923 -3.612 -7.836 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.457 -3.252 -6.946 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.675 -0.962 -7.218 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.424 -1.022 -7.310 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.976 -0.640 -9.534 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.922 -2.391 -9.553 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.596 -0.834 -8.958 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.046 -0.980 -10.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.537 -2.753 -10.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.015 -3.440 -10.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.740 -3.193 -8.756 1.00 0.00 H new ATOM 205 N GLU A 17 4.049 -1.481 -5.631 1.00 0.00 N ATOM 206 CA GLU A 17 5.416 -0.993 -5.769 1.00 0.00 C ATOM 207 C GLU A 17 6.389 -1.874 -4.990 1.00 0.00 C ATOM 208 O GLU A 17 7.344 -2.412 -5.552 1.00 0.00 O ATOM 209 CB GLU A 17 5.517 0.453 -5.279 1.00 0.00 C ATOM 210 CG GLU A 17 5.041 1.475 -6.298 1.00 0.00 C ATOM 211 CD GLU A 17 6.059 1.724 -7.394 1.00 0.00 C ATOM 212 OE1 GLU A 17 6.145 0.896 -8.324 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.770 2.749 -7.320 1.00 0.00 O ATOM 0 H GLU A 17 3.391 -0.795 -5.261 1.00 0.00 H new ATOM 0 HA GLU A 17 5.683 -1.031 -6.825 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.930 0.561 -4.367 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.553 0.668 -5.018 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.109 1.130 -6.745 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.822 2.414 -5.790 1.00 0.00 H new ATOM 220 N CYS A 18 6.140 -2.017 -3.692 1.00 0.00 N ATOM 221 CA CYS A 18 6.992 -2.831 -2.835 1.00 0.00 C ATOM 222 C CYS A 18 6.331 -4.171 -2.525 1.00 0.00 C ATOM 223 O CYS A 18 6.996 -5.205 -2.470 1.00 0.00 O ATOM 224 CB CYS A 18 7.300 -2.088 -1.533 1.00 0.00 C ATOM 225 SG CYS A 18 5.826 -1.690 -0.539 1.00 0.00 S ATOM 0 H CYS A 18 5.354 -1.579 -3.211 1.00 0.00 H new ATOM 0 HA CYS A 18 7.924 -3.021 -3.367 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.977 -2.695 -0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.826 -1.163 -1.770 1.00 0.00 H new ATOM 0 HG CYS A 18 5.734 -0.401 -0.396 1.00 0.00 H new ATOM 230 N GLY A 19 5.017 -4.144 -2.322 1.00 0.00 N ATOM 231 CA GLY A 19 4.288 -5.362 -2.021 1.00 0.00 C ATOM 232 C GLY A 19 3.850 -5.431 -0.571 1.00 0.00 C ATOM 233 O GLY A 19 3.965 -6.474 0.072 1.00 0.00 O ATOM 0 H GLY A 19 4.445 -3.300 -2.361 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.411 -5.426 -2.666 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.916 -6.223 -2.249 1.00 0.00 H new ATOM 237 N LYS A 20 3.346 -4.316 -0.053 1.00 0.00 N ATOM 238 CA LYS A 20 2.888 -4.252 1.329 1.00 0.00 C ATOM 239 C LYS A 20 1.365 -4.265 1.400 1.00 0.00 C ATOM 240 O LYS A 20 0.686 -4.275 0.373 1.00 0.00 O ATOM 241 CB LYS A 20 3.430 -2.994 2.010 1.00 0.00 C ATOM 242 CG LYS A 20 4.860 -3.136 2.503 1.00 0.00 C ATOM 243 CD LYS A 20 5.220 -2.042 3.494 1.00 0.00 C ATOM 244 CE LYS A 20 6.564 -2.308 4.154 1.00 0.00 C ATOM 245 NZ LYS A 20 6.667 -1.654 5.488 1.00 0.00 N ATOM 0 H LYS A 20 3.244 -3.443 -0.571 1.00 0.00 H new ATOM 0 HA LYS A 20 3.265 -5.132 1.851 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.377 -2.161 1.309 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.787 -2.742 2.854 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.988 -4.111 2.973 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.544 -3.099 1.655 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.249 -1.081 2.981 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.446 -1.973 4.258 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.708 -3.383 4.265 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.364 -1.944 3.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.598 -1.859 5.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.555 -0.626 5.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.920 -2.020 6.112 1.00 0.00 H new ATOM 259 N SER A 21 0.833 -4.264 2.618 1.00 0.00 N ATOM 260 CA SER A 21 -0.611 -4.277 2.822 1.00 0.00 C ATOM 261 C SER A 21 -1.034 -3.173 3.786 1.00 0.00 C ATOM 262 O SER A 21 -0.262 -2.758 4.650 1.00 0.00 O ATOM 263 CB SER A 21 -1.058 -5.638 3.359 1.00 0.00 C ATOM 264 OG SER A 21 -0.623 -6.689 2.514 1.00 0.00 O ATOM 0 H SER A 21 1.380 -4.254 3.479 1.00 0.00 H new ATOM 0 HA SER A 21 -1.091 -4.098 1.860 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.659 -5.785 4.362 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.145 -5.660 3.442 1.00 0.00 H new ATOM 0 HG SER A 21 -0.920 -7.548 2.881 1.00 0.00 H new ATOM 270 N PHE A 22 -2.267 -2.701 3.630 1.00 0.00 N ATOM 271 CA PHE A 22 -2.794 -1.643 4.485 1.00 0.00 C ATOM 272 C PHE A 22 -4.290 -1.828 4.718 1.00 0.00 C ATOM 273 O PHE A 22 -5.056 -2.029 3.776 1.00 0.00 O ATOM 274 CB PHE A 22 -2.530 -0.272 3.858 1.00 0.00 C ATOM 275 CG PHE A 22 -1.070 0.040 3.693 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.339 -0.526 2.661 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.428 0.900 4.570 1.00 0.00 C ATOM 278 CE1 PHE A 22 1.005 -0.240 2.508 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.915 1.189 4.422 1.00 0.00 C ATOM 280 CZ PHE A 22 1.632 0.619 3.388 1.00 0.00 C ATOM 0 H PHE A 22 -2.919 -3.034 2.920 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.284 -1.699 5.447 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.015 -0.228 2.883 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.990 0.497 4.478 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.824 -1.198 1.969 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.984 1.350 5.379 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.564 -0.689 1.700 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.403 1.859 5.114 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.681 0.845 3.268 1.00 0.00 H new ATOM 290 N ARG A 23 -4.699 -1.759 5.981 1.00 0.00 N ATOM 291 CA ARG A 23 -6.103 -1.921 6.340 1.00 0.00 C ATOM 292 C ARG A 23 -6.956 -0.828 5.703 1.00 0.00 C ATOM 293 O ARG A 23 -7.908 -1.115 4.977 1.00 0.00 O ATOM 294 CB ARG A 23 -6.269 -1.892 7.860 1.00 0.00 C ATOM 295 CG ARG A 23 -5.852 -3.183 8.544 1.00 0.00 C ATOM 296 CD ARG A 23 -6.283 -3.207 10.002 1.00 0.00 C ATOM 297 NE ARG A 23 -5.654 -4.297 10.742 1.00 0.00 N ATOM 298 CZ ARG A 23 -6.068 -5.558 10.687 1.00 0.00 C ATOM 299 NH1 ARG A 23 -7.107 -5.885 9.930 1.00 0.00 N ATOM 300 NH2 ARG A 23 -5.443 -6.494 11.389 1.00 0.00 N ATOM 0 H ARG A 23 -4.078 -1.592 6.773 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.440 -2.887 5.963 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.680 -1.069 8.265 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.312 -1.685 8.099 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.291 -4.032 8.020 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.770 -3.296 8.482 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.028 -2.257 10.471 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.367 -3.309 10.058 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.853 -4.078 11.334 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.590 -5.168 9.389 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.423 -6.854 9.889 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.644 -6.246 11.972 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.762 -7.462 11.346 1.00 0.00 H new ATOM 314 N TRP A 24 -6.608 0.423 5.979 1.00 0.00 N ATOM 315 CA TRP A 24 -7.342 1.559 5.433 1.00 0.00 C ATOM 316 C TRP A 24 -6.677 2.077 4.163 1.00 0.00 C ATOM 317 O TRP A 24 -5.475 1.905 3.966 1.00 0.00 O ATOM 318 CB TRP A 24 -7.433 2.680 6.470 1.00 0.00 C ATOM 319 CG TRP A 24 -8.373 2.373 7.596 1.00 0.00 C ATOM 320 CD1 TRP A 24 -8.048 2.198 8.911 1.00 0.00 C ATOM 321 CD2 TRP A 24 -9.792 2.203 7.506 1.00 0.00 C ATOM 322 NE1 TRP A 24 -9.180 1.929 9.643 1.00 0.00 N ATOM 323 CE2 TRP A 24 -10.262 1.927 8.805 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.711 2.258 6.454 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -11.610 1.707 9.077 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.048 2.039 6.726 1.00 0.00 C ATOM 327 CH2 TRP A 24 -12.488 1.767 8.029 1.00 0.00 C ATOM 0 H TRP A 24 -5.822 0.677 6.578 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.348 1.223 5.183 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.440 2.870 6.877 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.756 3.597 5.976 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.049 2.262 9.316 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -9.209 1.758 10.648 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.382 2.468 5.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -11.951 1.496 10.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.767 2.078 5.921 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.540 1.602 8.209 1.00 0.00 H new ATOM 338 N ALA A 25 -7.467 2.714 3.304 1.00 0.00 N ATOM 339 CA ALA A 25 -6.954 3.259 2.054 1.00 0.00 C ATOM 340 C ALA A 25 -5.982 4.405 2.313 1.00 0.00 C ATOM 341 O ALA A 25 -4.845 4.385 1.842 1.00 0.00 O ATOM 342 CB ALA A 25 -8.102 3.727 1.171 1.00 0.00 C ATOM 0 H ALA A 25 -8.465 2.865 3.452 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.412 2.467 1.537 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.704 4.132 0.241 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.757 2.885 0.949 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.668 4.500 1.690 1.00 0.00 H new ATOM 348 N SER A 26 -6.437 5.403 3.064 1.00 0.00 N ATOM 349 CA SER A 26 -5.609 6.560 3.382 1.00 0.00 C ATOM 350 C SER A 26 -4.200 6.127 3.776 1.00 0.00 C ATOM 351 O SER A 26 -3.211 6.691 3.305 1.00 0.00 O ATOM 352 CB SER A 26 -6.241 7.371 4.515 1.00 0.00 C ATOM 353 OG SER A 26 -7.586 7.703 4.215 1.00 0.00 O ATOM 0 H SER A 26 -7.375 5.433 3.464 1.00 0.00 H new ATOM 0 HA SER A 26 -5.543 7.185 2.491 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.202 6.799 5.442 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.666 8.282 4.679 1.00 0.00 H new ATOM 0 HG SER A 26 -7.968 8.220 4.955 1.00 0.00 H new ATOM 359 N CYS A 27 -4.116 5.124 4.642 1.00 0.00 N ATOM 360 CA CYS A 27 -2.829 4.615 5.102 1.00 0.00 C ATOM 361 C CYS A 27 -1.920 4.291 3.921 1.00 0.00 C ATOM 362 O CYS A 27 -0.817 4.828 3.806 1.00 0.00 O ATOM 363 CB CYS A 27 -3.028 3.368 5.965 1.00 0.00 C ATOM 364 SG CYS A 27 -1.733 3.111 7.200 1.00 0.00 S ATOM 0 H CYS A 27 -4.925 4.646 5.040 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.353 5.390 5.702 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.990 3.440 6.472 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.075 2.494 5.316 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.990 2.034 7.881 1.00 0.00 H new ATOM 370 N LEU A 28 -2.388 3.408 3.045 1.00 0.00 N ATOM 371 CA LEU A 28 -1.617 3.010 1.873 1.00 0.00 C ATOM 372 C LEU A 28 -1.170 4.231 1.075 1.00 0.00 C ATOM 373 O LEU A 28 -0.024 4.310 0.630 1.00 0.00 O ATOM 374 CB LEU A 28 -2.445 2.081 0.984 1.00 0.00 C ATOM 375 CG LEU A 28 -2.011 1.988 -0.479 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.557 1.554 -0.578 1.00 0.00 C ATOM 377 CD2 LEU A 28 -2.909 1.026 -1.242 1.00 0.00 C ATOM 0 H LEU A 28 -3.298 2.954 3.125 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.730 2.478 2.216 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.418 1.080 1.414 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.483 2.413 1.014 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.106 2.976 -0.929 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.266 1.493 -1.627 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.075 2.281 -0.067 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.436 0.577 -0.111 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.585 0.973 -2.281 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.847 0.035 -0.791 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.939 1.380 -1.201 1.00 0.00 H new ATOM 389 N LEU A 29 -2.081 5.182 0.899 1.00 0.00 N ATOM 390 CA LEU A 29 -1.781 6.401 0.156 1.00 0.00 C ATOM 391 C LEU A 29 -0.572 7.117 0.750 1.00 0.00 C ATOM 392 O LEU A 29 0.351 7.502 0.032 1.00 0.00 O ATOM 393 CB LEU A 29 -2.992 7.335 0.159 1.00 0.00 C ATOM 394 CG LEU A 29 -2.713 8.798 -0.188 1.00 0.00 C ATOM 395 CD1 LEU A 29 -2.581 8.973 -1.693 1.00 0.00 C ATOM 396 CD2 LEU A 29 -3.813 9.695 0.360 1.00 0.00 C ATOM 0 H LEU A 29 -3.033 5.132 1.261 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.547 6.122 -0.871 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.725 6.948 -0.548 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.452 7.298 1.147 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.770 9.088 0.276 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.383 10.020 -1.922 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.758 8.359 -2.060 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.507 8.665 -2.178 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.598 10.732 0.104 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.770 9.405 -0.075 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.861 9.591 1.444 1.00 0.00 H new ATOM 408 N LYS A 30 -0.582 7.290 2.068 1.00 0.00 N ATOM 409 CA LYS A 30 0.515 7.956 2.761 1.00 0.00 C ATOM 410 C LYS A 30 1.827 7.207 2.549 1.00 0.00 C ATOM 411 O LYS A 30 2.874 7.819 2.337 1.00 0.00 O ATOM 412 CB LYS A 30 0.211 8.061 4.257 1.00 0.00 C ATOM 413 CG LYS A 30 1.098 9.052 4.990 1.00 0.00 C ATOM 414 CD LYS A 30 0.557 9.367 6.375 1.00 0.00 C ATOM 415 CE LYS A 30 -0.637 10.306 6.307 1.00 0.00 C ATOM 416 NZ LYS A 30 -0.218 11.730 6.192 1.00 0.00 N ATOM 0 H LYS A 30 -1.338 6.978 2.678 1.00 0.00 H new ATOM 0 HA LYS A 30 0.619 8.959 2.346 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.831 8.353 4.388 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.326 7.077 4.712 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.106 8.645 5.076 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.174 9.972 4.410 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.266 8.442 6.872 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.343 9.820 6.979 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.259 10.041 5.452 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.250 10.179 7.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.061 12.337 6.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.355 11.991 7.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.346 11.857 5.327 1.00 0.00 H new ATOM 430 N HIS A 31 1.762 5.881 2.606 1.00 0.00 N ATOM 431 CA HIS A 31 2.945 5.049 2.418 1.00 0.00 C ATOM 432 C HIS A 31 3.537 5.252 1.027 1.00 0.00 C ATOM 433 O HIS A 31 4.755 5.314 0.864 1.00 0.00 O ATOM 434 CB HIS A 31 2.596 3.575 2.627 1.00 0.00 C ATOM 435 CG HIS A 31 3.507 2.635 1.899 1.00 0.00 C ATOM 436 ND1 HIS A 31 4.784 2.340 2.329 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.320 1.922 0.764 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.342 1.486 1.490 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.475 1.216 0.531 1.00 0.00 N ATOM 0 H HIS A 31 0.903 5.360 2.781 1.00 0.00 H new ATOM 0 HA HIS A 31 3.689 5.347 3.157 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.631 3.349 3.693 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.571 3.403 2.298 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.228 2.722 3.164 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.428 1.910 0.155 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.338 1.078 1.574 1.00 0.00 H new ATOM 447 N GLN A 32 2.666 5.354 0.028 1.00 0.00 N ATOM 448 CA GLN A 32 3.103 5.548 -1.349 1.00 0.00 C ATOM 449 C GLN A 32 4.209 6.597 -1.427 1.00 0.00 C ATOM 450 O GLN A 32 5.015 6.595 -2.357 1.00 0.00 O ATOM 451 CB GLN A 32 1.923 5.969 -2.227 1.00 0.00 C ATOM 452 CG GLN A 32 0.904 4.863 -2.447 1.00 0.00 C ATOM 453 CD GLN A 32 -0.340 5.349 -3.164 1.00 0.00 C ATOM 454 OE1 GLN A 32 -0.330 6.401 -3.804 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.421 4.585 -3.059 1.00 0.00 N ATOM 0 H GLN A 32 1.654 5.305 0.147 1.00 0.00 H new ATOM 0 HA GLN A 32 3.499 4.600 -1.714 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.426 6.824 -1.768 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.301 6.301 -3.194 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.363 4.062 -3.026 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.621 4.438 -1.484 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.384 3.721 -2.518 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.288 4.862 -3.519 1.00 0.00 H new ATOM 464 N ARG A 33 4.239 7.490 -0.443 1.00 0.00 N ATOM 465 CA ARG A 33 5.245 8.545 -0.401 1.00 0.00 C ATOM 466 C ARG A 33 6.646 7.968 -0.579 1.00 0.00 C ATOM 467 O ARG A 33 7.458 8.502 -1.335 1.00 0.00 O ATOM 468 CB ARG A 33 5.160 9.308 0.922 1.00 0.00 C ATOM 469 CG ARG A 33 3.994 10.281 0.990 1.00 0.00 C ATOM 470 CD ARG A 33 3.860 10.894 2.376 1.00 0.00 C ATOM 471 NE ARG A 33 4.111 9.917 3.432 1.00 0.00 N ATOM 472 CZ ARG A 33 5.323 9.618 3.884 1.00 0.00 C ATOM 473 NH1 ARG A 33 6.391 10.216 3.374 1.00 0.00 N ATOM 474 NH2 ARG A 33 5.470 8.718 4.848 1.00 0.00 N ATOM 0 H ARG A 33 3.579 7.504 0.335 1.00 0.00 H new ATOM 0 HA ARG A 33 5.047 9.233 -1.223 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.073 8.592 1.740 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.089 9.856 1.076 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.135 11.072 0.253 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.071 9.763 0.729 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.560 11.723 2.475 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.858 11.307 2.495 1.00 0.00 H new ATOM 0 HE ARG A 33 3.311 9.438 3.845 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.283 10.908 2.632 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.321 9.984 3.723 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.651 8.255 5.243 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.402 8.489 5.194 1.00 0.00 H new ATOM 488 N VAL A 34 6.924 6.875 0.124 1.00 0.00 N ATOM 489 CA VAL A 34 8.226 6.224 0.044 1.00 0.00 C ATOM 490 C VAL A 34 8.617 5.953 -1.404 1.00 0.00 C ATOM 491 O VAL A 34 9.801 5.862 -1.732 1.00 0.00 O ATOM 492 CB VAL A 34 8.240 4.897 0.825 1.00 0.00 C ATOM 493 CG1 VAL A 34 8.050 5.150 2.313 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.168 3.956 0.295 1.00 0.00 C ATOM 0 H VAL A 34 6.264 6.421 0.756 1.00 0.00 H new ATOM 0 HA VAL A 34 8.949 6.907 0.491 1.00 0.00 H new ATOM 0 HB VAL A 34 9.211 4.423 0.683 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.063 4.200 2.848 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.857 5.784 2.680 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.094 5.647 2.478 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.192 3.023 0.858 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.189 4.421 0.405 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.355 3.749 -0.759 1.00 0.00 H new ATOM 504 N HIS A 35 7.615 5.825 -2.268 1.00 0.00 N ATOM 505 CA HIS A 35 7.854 5.566 -3.683 1.00 0.00 C ATOM 506 C HIS A 35 7.858 6.866 -4.481 1.00 0.00 C ATOM 507 O HIS A 35 8.575 6.994 -5.473 1.00 0.00 O ATOM 508 CB HIS A 35 6.789 4.618 -4.236 1.00 0.00 C ATOM 509 CG HIS A 35 6.793 3.268 -3.587 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.850 2.388 -3.687 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.862 2.649 -2.824 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.568 1.286 -3.015 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.367 1.419 -2.482 1.00 0.00 N ATOM 0 H HIS A 35 6.630 5.896 -2.013 1.00 0.00 H new ATOM 0 HA HIS A 35 8.833 5.098 -3.781 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.807 5.072 -4.105 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.944 4.497 -5.308 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.715 2.561 -4.200 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.900 3.049 -2.537 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.210 0.423 -2.918 1.00 0.00 H new